Gaussian 09 GINC-KIMIK2027 CBGUSER 000213015 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.68779999999987 0 1 AuxInfo=1/0/N:20,17,16,15,14,11,12,19,13,18,3,2,1,7,9,10,8,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,20.3/rA:25ClClClSS3SNNN2N2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s5;;s5;s7;s8s11;s4s7s8;s1s11;s2s12;s3s14;s15s16;s4s5s9;s6s9s10;s6;s7;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23434.inp" -scrdir="/scratch/" chk=000213015.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 35 32 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 14 15 16 17 20 20 20 14 15 16 13 18 8 10 18 19 20 11 13 21 12 13 18 19 19 12 14 15 16 17 17 22 23 24 25 1.7024 1.7019 1.7098 1.7391 1.7412 1.9612 1.7242 1.817 1.7511 1.8026 1.4071 1.3937 1.0086 1.4074 1.3651 1.3031 1.4361 1.3093 1.4444 1.4073 1.415 1.3871 1.3863 1.4172 1.0957 1.0975 1.0975 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 13 8 10 19 11 11 13 5 5 12 18 5 7 7 12 8 8 11 4 4 7 1 1 11 2 2 12 3 3 14 15 15 16 4 4 5 6 6 9 6 6 6 23 23 24 4 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 18 18 18 20 13 21 21 12 13 13 19 19 12 14 14 11 15 15 7 8 8 11 16 16 12 17 17 14 17 17 16 22 22 5 9 9 9 10 10 23 24 25 24 25 25 94.4678 87.7192 88.9081 104.0091 106.0651 125.8646 128.0703 137.6025 115.9591 106.4385 109.1685 110.7628 107.2209 130.9118 121.8673 107.8641 133.6367 118.4992 127.4401 120.1485 112.4114 119.7781 122.7637 117.4583 121.2075 119.4576 119.3349 119.7812 118.3768 121.842 120.9983 120.1586 118.8431 121.7054 125.1886 113.106 119.2343 122.7111 118.0546 111.8868 111.8918 107.6308 107.5543 108.9086 108.9046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 8 8 5 5 10 10 18 18 -1 -2 176.6273 estimate D2E/DX2|estimate D2E/DX2 179.9973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 18 18 13 13 18 18 12 13 18 8 8 10 10 20 20 19 19 19 13 13 21 21 11 11 21 21 5 5 13 13 5 5 12 12 19 19 18 18 5 5 7 7 14 14 7 7 12 12 8 8 11 11 1 1 11 11 2 2 12 12 3 3 14 14 4 4 4 4 5 5 8 8 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 8 8 10 10 10 18 18 18 18 19 19 20 20 20 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 18 18 19 19 19 19 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 5 9 12 13 19 19 19 4 9 4 9 9 10 23 24 25 12 14 12 14 4 8 4 8 11 15 11 15 4 7 4 7 4 5 6 10 6 9 8 15 8 15 1 16 1 16 2 17 2 17 3 17 3 17 16 22 16 22 15 22 15 22 179.9927 -0.0016 0.0012 -179.9947 -179.9943 -0.0006 -179.9894 0.002 0.0027 -0.0005 179.9958 -179.9978 -0.0014 -0.027 179.9756 60.4243 -60.3545 -179.9641 0.0009 -179.9976 179.989 -0.0095 -179.9966 -0.0019 0.0157 -179.9896 179.9928 -0.0075 -0.0013 179.9985 0.0016 -179.9936 179.9971 0.002 179.9961 -0.0001 -179.9952 0.0024 179.994 -0.0035 0.0002 -179.9996 179.9989 -0.0009 -0.0006 -179.9986 -179.999 0.003 0.0023 179.9986 -179.998 -0.0017 -0.0004 179.9994 179.9976 -0.0026 179.9984 -0.0007 0.0021 -179.997 179.9999 -0.001 0.0001 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 149 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 57045 LenC2= 9086 LenP2D= 26991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.42D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00549 0.01019 0.01097 0.01519 0.01539 0.01662 0.01688 0.01705 0.01735 0.01781 0.01802 0.01966 0.01981 0.02018 0.02069 0.02100 0.02134 0.02168 0.03129 0.03903 0.08992 0.09921 0.10434 0.16001 0.16002 0.16013 0.16087 0.16336 0.18094 0.23132 0.23881 0.23966 0.24802 0.24993 0.25000 0.25000 0.25006 0.25021 0.25138 0.25237 0.25376 0.27040 0.27386 0.30452 0.30634 0.31133 0.32899 0.33579 0.33958 0.34037 0.34111 0.34241 0.35112 0.35491 0.35694 0.39633 0.40273 0.41579 0.41902 0.43808 0.44198 0.45353 0.46269 0.46740 0.48839 0.49983 0.60496 0.73048 RFO step: Lambda=-1.42013095D-06. 1 2 3 0.00144539 0.00000282 0.00000000 0.00000431 0.00000402 0.00000402 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.41434 3.40334 3.41303 3.40261 3.42196 5.20049 3.43500 3.46512 3.42285 3.56032 2.64625 2.64153 1.92774 2.66007 2.52445 2.50248 2.66098 2.53860 2.71418 2.65469 2.66710 2.66026 2.65626 2.68590 2.06473 2.07582 2.07578 2.08135 1.76930 1.39204 1.53385 1.74699 1.86123 2.19414 2.22781 2.63260 1.81396 1.83663 1.91730 1.88621 1.83803 2.30293 2.14223 1.91496 2.29765 2.07058 2.11037 2.19888 1.97393 2.08519 2.15591 2.04209 2.09841 2.09926 2.08552 2.10068 2.05914 2.12337 2.10258 2.09814 2.08246 2.25060 2.04204 1.99055 2.10527 2.08104 2.09688 1.92217 1.92252 1.83176 1.92420 1.93056 1.93082 2.92589 3.14085 3.14036 -0.00101 0.00265 -3.13924 -3.14052 0.00132 -3.13917 0.00173 0.00035 -0.00228 3.13960 3.14006 -0.00124 0.00766 -3.13200 1.06086 -1.06522 3.13917 0.00078 -3.14055 -3.13899 0.00286 3.14119 -0.00060 -0.00227 3.13913 -3.14096 0.00069 0.00039 -3.14115 -0.00021 -3.14159 3.14151 0.00013 -3.13962 0.00172 -3.14118 -0.00153 3.14024 0.00057 -0.00074 3.14080 3.14063 -0.00102 0.00139 -3.14073 -3.13991 0.00116 -0.00009 -3.14157 3.14157 0.00008 -0.00080 3.14064 3.14134 -0.00041 -3.14085 0.00062 0.00063 -3.14108 3.14097 -0.00051 -0.00048 3.14124 0.00004 0.00008 0.00006 0.00021 0.00004 0.00008 -0.00047 0.00002 0.00013 0.00019 0.00003 0.00004 -0.00004 -0.00006 -0.00007 -0.00009 -0.00011 -0.00003 0.00013 -0.00007 -0.00005 -0.00016 -0.00008 -0.00005 -0.00001 -0.00004 -0.00004 0.00000 -0.00011 -0.00006 0.00010 0.00006 -0.00003 0.00000 0.00003 -0.00011 0.00004 0.00007 0.00005 0.00001 0.00000 0.00012 -0.00012 -0.00005 0.00008 -0.00003 -0.00003 0.00001 0.00001 -0.00005 -0.00002 0.00007 -0.00006 -0.00004 0.00010 -0.00005 -0.00004 0.00009 -0.00012 0.00005 0.00007 0.00012 0.00003 -0.00015 0.00009 -0.00008 -0.00001 -0.00008 -0.00007 -0.00001 0.00007 0.00004 0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00006 0.00003 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00008 -0.00004 0.00006 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00017 -0.00003 -0.00029 0.00024 0.00033 -0.00005 -0.00015 0.00000 -0.00006 0.00004 0.00007 0.00009 0.00005 0.00024 0.00002 -0.00012 0.00003 0.00005 0.00013 0.00005 0.00003 0.00002 0.00001 0.00001 0.00003 0.00007 0.00003 -0.00009 0.00021 0.00001 0.00004 -0.00005 -0.00007 0.00008 -0.00001 0.00004 0.00014 0.00005 -0.00016 0.00011 -0.00002 -0.00002 0.00004 0.00007 -0.00004 -0.00003 0.00004 0.00003 -0.00007 0.00011 0.00003 -0.00015 0.00005 0.00004 -0.00009 0.00016 -0.00006 -0.00010 -0.00013 0.00008 0.00004 -0.00005 0.00015 -0.00008 0.00009 0.00009 0.00019 -0.00017 -0.00009 -0.00009 -0.00006 -0.00069 -0.00004 -0.00004 0.00029 0.00016 0.00007 0.00020 0.00046 -0.00007 -0.00036 -0.00028 -0.00016 0.00042 0.00053 -0.00005 -0.00031 0.00001 0.00010 0.00005 -0.00008 -0.00005 -0.00004 -0.00001 0.00008 0.00008 0.00004 0.00004 0.00012 0.00011 -0.00001 -0.00001 -0.00011 -0.00011 -0.00004 -0.00004 -0.00042 -0.00052 -0.00004 0.00022 0.00043 0.00017 0.00006 0.00006 0.00003 0.00004 -0.00004 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00008 0.00014 0.00018 0.00059 -0.00004 0.00155 -0.00245 0.00045 0.00021 0.00038 0.00006 0.00011 -0.00008 -0.00013 -0.00020 -0.00021 -0.00038 -0.00012 0.00030 -0.00010 -0.00008 -0.00027 -0.00011 -0.00009 -0.00005 -0.00007 -0.00007 -0.00002 -0.00024 -0.00041 0.00036 -0.00008 -0.00005 -0.00006 0.00011 -0.00003 -0.00008 0.00011 0.00033 0.00042 -0.00005 0.00041 -0.00036 -0.00005 0.00009 -0.00004 -0.00025 0.00019 0.00005 -0.00015 -0.00006 0.00021 -0.00028 -0.00008 0.00036 -0.00014 -0.00013 0.00027 -0.00046 0.00018 0.00027 0.00054 0.00024 -0.00078 0.00039 -0.00006 -0.00033 -0.00027 -0.00020 -0.00016 0.00032 0.00015 0.00012 -0.00005 -0.00189 -0.00001 -0.00038 0.00011 0.00103 -0.00006 -0.00023 0.00197 0.00002 -0.00002 0.00004 -0.00086 0.00193 0.00103 0.00076 -0.00293 -0.00039 -0.00048 -0.00043 -0.00040 -0.00015 -0.00018 0.00008 -0.00003 0.00029 -0.00027 0.00006 -0.00040 -0.00026 -0.00023 -0.00009 0.00039 0.00005 0.00031 -0.00004 -0.00247 -0.00169 -0.00192 0.00181 0.00268 -0.00099 0.00040 0.00028 0.00018 0.00006 -0.00019 -0.00028 0.00010 0.00001 -0.00014 -0.00022 0.00001 -0.00007 -0.00003 -0.00016 0.00006 -0.00006 -0.00006 -0.00005 0.00002 0.00004 -0.00007 -0.00009 0.00005 0.00003 0.00009 0.00012 0.00017 0.00042 -0.00007 0.00126 -0.00220 0.00077 0.00016 0.00022 0.00006 0.00006 -0.00004 -0.00006 -0.00011 -0.00016 -0.00013 -0.00010 0.00018 -0.00007 -0.00003 -0.00014 -0.00006 -0.00006 -0.00003 -0.00005 -0.00005 0.00002 -0.00018 -0.00039 0.00026 0.00013 -0.00004 -0.00002 0.00006 -0.00010 0.00000 0.00010 0.00036 0.00055 0.00000 0.00025 -0.00025 -0.00008 0.00007 0.00001 -0.00018 0.00016 0.00002 -0.00011 -0.00003 0.00014 -0.00017 -0.00005 0.00022 -0.00009 -0.00010 0.00019 -0.00030 0.00012 0.00018 0.00041 0.00034 -0.00075 0.00033 0.00008 -0.00042 -0.00018 -0.00011 0.00003 0.00015 0.00006 0.00003 -0.00013 -0.00258 -0.00005 -0.00042 0.00040 0.00119 0.00001 -0.00003 0.00245 -0.00004 -0.00039 -0.00024 -0.00101 0.00234 0.00156 0.00070 -0.00325 -0.00038 -0.00038 -0.00038 -0.00049 -0.00020 -0.00022 0.00006 0.00005 0.00037 -0.00023 0.00010 -0.00028 -0.00014 -0.00024 -0.00011 0.00029 -0.00006 0.00027 -0.00008 -0.00289 -0.00221 -0.00196 0.00203 0.00311 -0.00082 0.00046 0.00035 0.00021 0.00009 -0.00023 -0.00034 0.00010 -0.00001 -0.00013 -0.00024 0.00002 -0.00009 -0.00003 -0.00018 0.00008 -0.00007 -0.00010 -0.00007 0.00002 0.00004 -0.00008 -0.00011 0.00007 0.00004 3.41444 3.40346 3.41321 3.40304 3.42188 5.20174 3.43279 3.46589 3.42301 3.56055 2.64631 2.64158 1.92770 2.66001 2.52434 2.50232 2.66084 2.53850 2.71436 2.65462 2.66707 2.66011 2.65620 2.68584 2.06471 2.07577 2.07573 2.08137 1.76912 1.39165 1.53411 1.74712 1.86119 2.19412 2.22787 2.63250 1.81395 1.83673 1.91765 1.88675 1.83803 2.30318 2.14198 1.91488 2.29772 2.07059 2.11020 2.19904 1.97395 2.08507 2.15588 2.04223 2.09824 2.09921 2.08573 2.10059 2.05904 2.12355 2.10228 2.09826 2.08264 2.25101 2.04237 1.98980 2.10561 2.08112 2.09646 1.92199 1.92241 1.83179 1.92435 1.93062 1.93086 2.92576 3.13827 3.14031 -0.00143 0.00305 -3.13805 -3.14052 0.00128 -3.13673 0.00170 -0.00004 -0.00252 3.13859 -3.14079 0.00032 0.00837 -3.13524 1.06048 -1.06560 3.13879 0.00030 -3.14076 -3.13921 0.00292 3.14124 -0.00023 -0.00250 3.13923 -3.14124 0.00055 0.00015 -3.14125 0.00008 3.14154 -3.14141 0.00005 3.14068 -0.00049 3.14006 0.00049 -3.13983 -0.00024 -0.00028 3.14115 3.14084 -0.00092 0.00116 -3.14107 -3.13982 0.00114 -0.00021 3.14138 3.14159 -0.00001 -0.00083 3.14046 3.14142 -0.00047 -3.14095 0.00055 0.00065 -3.14104 3.14089 -0.00061 -0.00041 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000474 0.000071 0.006345 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897990e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 14 15 16 17 20 20 20 14 15 16 13 18 8 10 18 19 20 11 13 21 12 13 18 19 19 12 14 15 16 17 17 22 23 24 25 1.8068 1.801 1.8061 1.8006 1.8108 2.752 1.8177 1.8337 1.8113 1.884 1.4003 1.3978 1.0201 1.4076 1.3359 1.3243 1.4081 1.3434 1.4363 1.4048 1.4114 1.4077 1.4056 1.4213 1.0926 1.0985 1.0985 1.1014 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 13 8 10 19 11 11 13 5 5 12 18 5 7 7 12 8 8 11 4 4 7 1 1 11 2 2 12 3 3 14 15 15 16 4 4 5 6 6 9 6 6 6 23 23 24 4 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 18 18 18 20 13 21 21 12 13 13 19 19 12 14 14 11 15 15 7 8 8 11 16 16 12 17 17 14 17 17 16 22 22 5 9 9 9 10 10 23 24 25 24 25 25 101.3732 79.758 87.8832 100.0954 106.6409 125.7149 127.6442 150.837 103.932 105.231 109.8529 108.0716 105.3111 131.9479 122.741 109.7192 131.6455 118.6353 120.9156 125.9866 113.0978 119.4724 123.5244 117.0032 120.2299 120.2786 119.4915 120.3599 117.9801 121.6599 120.4691 120.2146 119.3163 128.95 117.0001 114.0499 120.6232 119.2345 120.1422 110.1322 110.1524 104.9523 110.2485 110.613 110.6281 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A46 8 5 10 18 -1 167.6412 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 18 18 13 13 18 18 12 13 18 8 8 10 10 20 20 19 19 19 13 13 21 21 11 11 21 21 5 5 13 13 5 5 12 12 19 19 18 18 5 5 7 7 14 14 7 7 12 12 8 8 11 11 1 1 11 11 2 2 12 12 3 3 14 4 4 4 4 5 5 8 8 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 8 8 10 10 10 18 18 18 18 19 19 20 20 20 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 18 18 19 19 19 19 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 5 9 12 13 19 19 19 4 9 4 9 9 10 23 24 25 12 14 12 14 4 8 4 8 11 15 11 15 4 7 4 7 4 5 6 10 6 9 8 15 8 15 1 16 1 16 2 17 2 17 3 17 3 17 16 22 16 22 15 22 15 179.9291 -0.0581 0.1518 -179.8654 -179.9388 0.0754 -179.8614 0.0994 0.0199 -0.1309 179.8859 -180.0881 -0.0713 0.439 -179.4501 60.783 -61.0324 179.8612 0.0449 -179.9405 -179.8508 0.1638 179.977 -0.0343 -0.13 179.8588 -179.9635 0.0398 0.0222 -179.9745 -0.0118 180.0002 -180.0046 0.0073 180.1131 0.0984 180.0239 -0.0879 -180.0776 0.0327 -0.0424 179.9548 179.9446 -0.0582 0.0794 -179.9504 -179.9038 0.0664 -0.0051 180.0013 179.9984 0.0048 -0.0457 179.9455 179.9854 -0.0234 -179.9574 0.0357 0.0362 -179.9707 179.9642 -0.029 -0.0273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.68779999999987 AuxInfo=1/0/N:20,17,16,15,14,11,12,19,13,18,3,2,1,7,9,10,8,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,20.3/rA:25ClClClSS3SNNN2N2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s5;;s5;s7;s8s11;s4s7s8;s1s11;s2s12;s3s14;s15s16;s4s5s9;s6s9s10;s6;s7;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.266777 0.000000 3.158061 5.346333 0.000000 5.981618 5.947780 7.915645 0.000000 6.939112 3.644255 7.626339 3.107914 0.000000 10.893179 7.418288 11.837761 5.458070 4.211844 0.000000 3.201195 5.006329 5.240086 2.813153 4.111274 7.780209 0.000000 4.977944 3.297152 5.897997 2.696850 1.961168 6.041198 2.292731 0.000000 8.388222 6.262808 9.765762 2.710154 2.618784 2.754116 5.202885 3.877900 0.000000 8.660926 4.733722 9.255539 4.190423 1.724161 2.694213 5.765425 3.683740 2.354899 0.000000 2.694135 4.042569 3.974004 3.941641 4.261033 8.311830 1.407074 2.305269 5.959908 5.985183 0.000000 4.050411 2.719267 4.518499 3.885462 3.146976 7.341466 2.295572 1.407373 5.281881 4.837090 1.444429 0.000000 4.550149 4.606128 6.201755 1.739131 2.837893 6.387062 1.393661 1.365143 3.838970 4.425541 2.237738 2.220742 0.000000 1.702386 4.564433 2.683920 5.291858 5.566217 9.682593 2.560087 3.644824 7.366177 7.283283 1.407316 2.492655 3.625080 0.000000 4.565188 1.701918 3.989556 5.237154 3.843735 8.008246 3.623198 2.594517 6.289232 5.353561 2.457463 1.415018 3.621980 2.863007 0.000000 2.716242 3.999184 1.709807 6.297694 5.929502 10.138402 3.751620 4.189252 8.060552 7.577981 2.388469 2.809504 4.564865 1.387093 2.440102 0.000000 4.035518 2.671894 2.689844 6.281017 5.215010 9.392551 4.168815 3.789023 7.601267 6.739803 2.784065 2.417902 4.570015 2.450873 1.386319 1.417219 0.000000 7.103769 5.315088 8.481792 1.741230 1.817048 3.873687 3.935627 2.619963 1.303073 2.480926 4.656911 4.027035 2.555044 6.063354 5.120592 6.780850 6.390335 0.000000 9.152450 5.929575 10.115005 3.929798 2.507526 1.751099 6.065856 4.291833 1.436122 1.309342 6.561117 5.606441 4.672870 7.931797 6.344651 8.410774 7.720598 2.233689 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74382 1.22403 0.97467 1.00917 1.09278 0.91734 1.79748 1.79612 1.79522 0.22711 0.22761 0.22749 0.86370 0.84224 0.83305 0.79461 0.79953 0.76352 0.74383 1.22402 0.97474 1.00919 1.09577 0.91895 1.79794 1.79575 1.79495 0.22681 0.22759 0.22743 0.87231 0.83800 0.83040 0.79668 0.78862 0.75057 0.74382 1.22403 0.97460 1.00945 1.09285 0.92067 1.78394 1.80258 1.80227 0.22822 0.22712 0.22691 0.69150 0.92388 0.92277 0.52988 0.93356 0.90495 0.74105 1.22732 0.97830 1.00548 1.10609 0.79916 1.79061 1.80508 1.80102 0.21099 0.20879 0.20932 0.61412 0.79796 0.74851 0.20934 0.69913 0.58053 0.74138 1.22680 0.98418 1.00198 1.14391 0.80559 1.79185 1.79939 1.79645 0.21149 0.21056 0.21081 0.62201 0.71169 0.67591 0.36745 0.62772 0.50708 0.74102 1.22738 0.97722 1.00779 1.08980 0.79108 1.79171 1.80649 1.79914 0.21152 0.20946 0.21026 0.62010 0.80580 0.71708 0.34657 0.78550 0.53996 1.15910 0.83113 0.82695 0.73414 0.97071 1.11083 1.04823 0.11575 0.35190 0.23970 1.15967 0.83031 0.86052 0.80775 1.02753 0.99115 0.94588 0.32665 0.30578 0.12339 1.15974 0.83031 0.88266 0.74604 0.97695 0.92136 1.03100 -0.00712 0.19016 0.21813 1.15992 0.83008 0.88813 0.86667 0.92457 0.94277 1.01911 0.03880 0.33389 0.31664 1.17429 0.81395 0.75811 0.27488 0.91320 0.86450 0.82576 -0.22426 0.09873 0.02646 1.17428 0.81394 0.75741 0.30774 0.82698 0.87765 0.90508 -0.02518 0.05366 -0.09726 1.17428 0.81420 0.76941 0.40758 0.85824 0.85620 0.87669 -0.04219 0.16547 0.11195 1.17419 0.81392 0.72789 0.70665 0.88909 0.87429 0.88734 0.08302 0.15050 0.06122 1.17428 0.81390 0.74183 0.68799 0.91851 0.84188 0.86458 0.14164 0.14608 0.07283 1.17430 0.81390 0.74343 0.63975 0.81730 0.88797 0.91097 -0.04255 0.16249 0.03042 1.17431 0.81403 0.74720 0.52197 0.89412 0.83964 0.90315 0.01555 0.15972 0.15945 1.17434 0.81399 0.76705 0.63139 0.90694 0.85517 0.86119 0.05390 0.23975 0.25436 1.17440 0.81411 0.78232 0.46579 0.89935 0.83922 0.84264 -0.03401 0.23819 0.23337 1.17418 0.81435 0.72533 0.81052 0.93237 0.94110 0.86513 0.22621 0.23057 0.16173 0.48555 0.17554 0.50505 0.21767 0.50726 0.21941 0.50725 0.21939 0.50730 0.24024 -4.8634 3.9752 -3.8135 7.3483 -160.2337 -161.5475 -149.9802 7.8074 -8.2005 -1.5694 -2.9799 -4.2937 7.2736 7.8074 -8.2005 -1.5694 262.1992 166.3197 -35.3443 41.7464 66.0078 -57.7344 47.1386 54.2358 -24.3475 33.7976 -12088.7386 -1462.9983 -1991.1058 1235.3781 601.1715 1209.6519 316.3490 955.8231 280.5718 -2395.8149 -2293.1779 -551.3384 139.7589 320.0976 371.5373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.68779999999987 AuxInfo=1/0/N:20,17,16,15,14,12,11,13,19,18,3,2,1,8,7,9,10,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.2,17.2/rA:25ClClClSSSNN2N2N2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s5;s7;s8s11;s4s7s8;s1s11;s2s12;s3s14;s15s16;s4s5s9;s6s9s10;s6;s7;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.479967 0.000000 3.318894 5.542038 0.000000 5.991514 6.051404 8.048039 0.000000 7.786552 4.424265 8.643790 3.288786 0.000000 11.350599 8.692641 12.793123 5.489023 4.329145 0.000000 3.273245 5.030746 5.352082 2.789682 4.705607 8.077367 0.000000 5.079582 3.292345 6.013553 2.802403 2.751978 6.779721 2.281153 0.000000 8.589843 6.926794 10.270528 2.685154 2.663668 2.803935 5.322507 4.346920 0.000000 9.508506 5.996396 10.460753 4.340197 1.817721 2.731693 6.330904 4.544261 2.384790 0.000000 2.781287 4.119727 4.080307 3.968818 5.069823 8.906788 1.400334 2.325665 6.265513 6.840067 0.000000 4.142782 2.791938 4.626274 3.945017 4.039849 8.176042 2.255224 1.407648 5.747163 5.856296 1.436282 0.000000 4.633159 4.583498 6.310093 1.800586 3.335904 6.742878 1.397837 1.335882 4.041125 4.933408 2.244103 2.180386 0.000000 1.806793 4.673932 2.795335 5.301923 6.414004 10.310916 2.562099 3.663046 7.665376 8.204804 1.404800 2.493767 3.631786 0.000000 4.679026 1.800968 4.094561 5.298769 4.757287 9.060113 3.587101 2.571741 6.843915 6.539353 2.449039 1.411368 3.572622 2.872999 0.000000 2.838270 4.115556 1.806100 6.343360 6.847514 10.987662 3.761809 4.207944 8.483327 8.665196 2.398133 2.821155 4.570910 1.407747 2.453988 0.000000 4.160486 2.787847 2.773241 6.350263 6.150414 10.435163 4.164112 3.796251 8.136162 7.940544 2.791913 2.433322 4.556630 2.470282 1.405634 1.421316 0.000000 7.408406 5.732507 8.958456 1.810821 1.833661 3.949046 4.137413 3.023443 1.324253 2.533811 4.983038 4.422912 2.794125 6.387215 5.536035 7.166722 6.815491 0.000000 9.631497 6.989450 10.984020 3.939482 2.573657 1.811296 6.366279 4.970504 1.408128 1.343368 7.125236 6.365087 5.001387 8.526796 7.262699 9.178237 8.631027 2.236742 0.000000 11.284863 9.716539 13.171630 5.296596 5.304882 1.884042 8.073394 7.277164 2.930301 4.121898 9.129818 8.676324 6.886629 10.516102 9.762166 11.394595 11.065160 4.254036 2.833155 0.000000 3.047547 6.034562 5.690948 3.036769 5.499140 8.510201 1.020114 3.259485 5.709643 7.014828 2.160867 3.246680 2.176327 2.942853 4.527325 4.297500 4.939530 4.654332 6.884031 8.285378 0.000000 5.014181 2.928021 2.876285 7.370872 6.862784 11.187240 5.255365 4.723126 9.015366 8.604447 3.884260 3.427028 5.590805 3.448260 2.171490 2.175931 1.092610 7.706957 9.401562 11.932286 6.028496 0.000000 10.847022 9.607381 12.829128 4.927048 5.278255 2.486143 7.683451 7.036054 2.819117 4.308346 8.781652 8.410912 6.555771 10.148367 9.543484 11.072428 10.810510 4.069889 3.017063 1.098477 7.842607 11.706133 0.000000 10.847665 9.618318 12.835158 4.923700 5.285025 2.486404 7.684431 7.041338 2.817145 4.315391 8.785268 8.417012 6.557492 10.152084 9.551853 11.078459 10.818673 4.070850 3.019677 1.098456 7.841757 11.715629 1.802351 0.000000 12.363682 10.740576 14.272955 6.382077 6.317314 2.415266 9.164460 8.370028 4.024249 4.990805 10.230471 9.771350 7.986982 11.615573 10.841330 12.495257 12.153513 5.348483 3.779717 1.101404 9.351957 13.009493 1.808761 1.808909 0.000000 0.4951301 0.0833973 0.0714084 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 57045 LenC2= 8842 LenP2D= 26054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -3175.69332449076 -3175.01117618033 0.682148310423 -3175.78709608311 -0.775919902772 -3175.91130694072 -0.124210857611 -3176.00127213437 -0.089965193658 -3176.03845364752 -0.037181513150 -3176.04460915188 -0.006155504353 -3176.04542540461 -0.000816252736 -3176.04554337167 -0.000117967055 -3176.04554707370 -0.000003702028 -3176.04568128363 -0.000134209935 -3176.04568114819 0.000000135437 -3176.04568084223 0.000000305962 -3176.04568181508 -0.000000972851 -3176.04568191781 -0.000000102730 -3176.04568192145 -0.000000003636 -3176.04568192150 -0.000000000051 -3176.04568192158 -0.000000000075 -3176.04568192156 0.000000000020 -3176.04568192 19 3.168056862322e+03 -1.213073252767e+04 3.480333697714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072414. IVT= 221388 IEndB= 221388 NGot= 939524096 MDV= 381138543 LenX= 381138543 LenY= 381071538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91342024e+00 1.56396238e+00 -1.50036316e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 16 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.027989238 0.030816375 -0.034025879 0.029134802 -0.028760024 0.030447654 -0.046681841 0.005604707 0.013254297 0.002140186 0.020246020 -0.032051516 -0.001365663 -0.035404524 0.054757603 0.020161016 -0.022328452 0.024794552 0.006517926 -0.012325997 0.015854832 -0.060830046 0.044979123 -0.040382695 0.013430640 -0.000442194 -0.005612612 0.040322111 -0.017364705 0.007734928 0.002169797 -0.005475053 0.007363728 -0.008520033 0.011121051 -0.013041232 -0.025480071 -0.006144735 0.021345847 0.034391062 -0.016937677 0.009859302 -0.005145082 0.019821760 -0.027970768 0.030228063 -0.012897500 0.005592531 -0.013438326 0.003094318 0.001555290 0.009683603 -0.009859838 0.010619516 -0.003191148 0.012551256 -0.017736875 0.004610209 0.014587976 -0.024507498 -0.002916339 0.006074578 -0.008028201 0.001144469 0.000597232 -0.001433287 0.000065187 0.002335439 0.001143479 -0.001186853 -0.001756277 -0.001508820 0.002745572 -0.002132859 0.001975826 0.060830046 0.020825942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3176.11772421696 -3176.11785427793 -0.000130060977 -3176.11781521440 0.000039063531 -3176.11785845734 -0.000043242937 -3176.11822392196 -0.000365464624 -3176.11822272286 0.000001199103 -3176.11822433012 -0.000001607263 -3176.11822442685 -0.000000096730 -3176.11822453127 -0.000000104418 -3176.11822453743 -0.000000006158 -3176.11822453803 -0.000000000602 -3176.11822453817 -0.000000000142 -3176.11822453810 0.000000000069 -3176.11822454 13 3.166466759207e+03 -1.192009257900e+04 3.375955545446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072414. IVT= 221388 IEndB= 221388 NGot= 939524096 MDV= 381138543 LenX= 381138543 LenY= 381071538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.746147 -100.732688 -100.727050 -88.167930 -88.158031 -88.106518 -14.107480 -14.045107 -14.039619 -14.031931 -10.040384 -10.019168 -10.011195 -10.007641 -10.004389 -10.001868 -10.001529 -9.985845 -9.955704 -9.926910 -9.224838 -9.211557 -9.205815 -7.769125 -7.756083 -7.707378 -7.051034 -7.037855 -7.036510 -7.036420 -7.032062 -7.023389 -7.022838 -7.017777 -7.017030 -5.792551 -5.786776 -5.779165 -5.778309 -5.773988 -5.766792 -5.731102 -5.725304 -5.716297 -0.996273 -0.945282 -0.868998 -0.863056 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22399 0.97504 1.00952 1.09439 0.92195 1.79983 1.79541 1.79186 0.22733 0.22806 0.22819 0.88851 0.82812 0.78465 0.87775 0.82156 0.74607 0.74385 1.22400 0.97496 1.00962 1.09541 0.92272 1.79960 1.79515 1.79240 0.22724 0.22806 0.22810 0.88678 0.82497 0.79210 0.87524 0.81596 0.74897 0.74385 1.22400 0.97492 1.00978 1.09463 0.92411 1.78205 1.80203 1.80312 0.22889 0.22748 0.22714 0.66052 0.91314 0.92987 0.56068 0.94225 0.94480 0.74109 1.22727 0.97897 1.00532 1.10753 0.81170 1.78952 1.80498 1.80009 0.21123 0.20928 0.20999 0.59855 0.79026 0.72875 0.24797 0.74060 0.63019 0.74127 1.22698 0.98201 1.00384 1.14714 0.82232 1.79177 1.80043 1.79666 0.21146 0.21037 0.21079 0.61867 0.72494 0.67885 0.37516 0.64496 0.50658 0.74108 1.22730 0.97836 1.00717 1.09655 0.82835 1.79136 1.80580 1.79739 0.21199 0.20975 0.21077 0.60908 0.79391 0.69018 0.40992 0.78142 0.52942 1.15912 0.83111 0.82741 0.73827 0.96854 1.10815 1.04878 0.10720 0.35972 0.26252 1.15974 0.83028 0.88141 0.77314 0.99554 0.97652 0.95667 0.13775 0.25483 0.05906 1.15976 0.83030 0.88450 0.74583 0.92791 0.94189 1.05692 -0.07384 0.22366 0.25164 1.16020 0.82987 0.90918 0.91016 0.81909 0.95919 1.00443 0.14309 0.34305 0.27590 1.17427 0.81397 0.75849 0.25909 0.89586 0.87386 0.84346 -0.23005 0.09427 0.04771 1.17428 0.81393 0.76063 0.33704 0.84668 0.86792 0.90331 0.01439 0.12841 -0.06826 1.17434 0.81417 0.77115 0.45493 0.84372 0.84994 0.87659 -0.00440 0.19512 0.13799 1.17433 0.81398 0.72273 0.75789 0.88882 0.84823 0.84357 0.04757 0.15283 0.04439 1.17442 0.81391 0.73538 0.75931 0.91193 0.81591 0.82819 0.08636 0.14761 0.04500 1.17443 0.81395 0.73902 0.68738 0.77488 0.87131 0.90377 -0.04205 0.16009 0.02000 1.17433 0.81406 0.74918 0.52688 0.89757 0.83194 0.89809 0.05508 0.15491 0.15065 1.17455 0.81398 0.77358 0.63626 0.87162 0.82453 0.83999 0.05292 0.24968 0.24306 1.17448 0.81415 0.78451 0.46349 0.87997 0.82669 0.83676 -0.01683 0.22831 0.18314 1.17428 0.81434 0.72736 0.81658 0.95179 0.91525 0.82380 0.22624 0.21804 0.16883 0.48072 0.17757 0.50519 0.21191 0.50607 0.21520 0.50606 0.21500 0.50578 0.24424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl S S S N N N N C C C C C C C C C C H H H H H 0.013927 0.014864 0.006736 0.366714 0.505789 0.280203 -0.410841 -0.024936 0.051440 -0.354168 0.469078 0.221670 -0.113555 -0.294328 -0.318026 -0.102771 -0.252715 -0.480170 -0.174664 -0.836503 0.341705 0.282898 0.278731 0.278938 0.249985 0.00000 -7.92194035e-01 1.24041399e+00 -1.51735594e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0136 3.1528 -3.8567 5.3730 -162.2668 -163.5152 -151.2029 9.3251 -11.6131 -0.3803 -3.2718 -4.5202 7.7921 9.3251 -11.6131 -0.3803 283.7281 182.9612 -63.3109 42.6902 73.2473 -77.6306 62.2244 59.4216 -29.4141 27.5178 -14047.0271 -1648.6829 -2093.2565 1624.8166 469.9164 1468.3369 329.4258 1006.4407 306.8237 -2803.5690 -2543.5826 -606.3288 157.0859 354.1056 445.2755 0 -3176.1182245 8.525E-9 1.582E-4 -2.4325275,-3.3606836,5.7932111,6.932948,-8.6340703,-0.2827755 C01 [X(C10H5Cl3N4S3)] -0.792194 1.240414 -1.5173559 @ -0.000010249 0.000020822 -0.000035925 0.000040335 -0.000041575 0.000052267 -0.000060371 0.000014396 -0.000000905 0.000174968 0.000087047 -0.000197878 0.000608050 -0.000298241 -0.000036411 0.000058750 -0.000162427 0.000145850 0.000024634 0.000012664 -0.000103343 -0.000140547 0.000145588 -0.000184814 -0.000091162 -0.000263371 0.000118958 -0.000426657 0.000123794 0.000028793 -0.000103480 0.000198155 -0.000201691 0.000145683 -0.000214619 0.000256670 -0.000131290 -0.000084112 0.000262045 -0.000029794 -0.000157360 0.000261036 -0.000173404 0.000184861 -0.000219281 0.000276749 0.000017271 -0.000148785 -0.000063355 -0.000061420 0.000122558 -0.000044960 0.000145423 -0.000006466 -0.000118254 0.000284292 0.000020549 0.000034671 0.000174461 -0.000300849 -0.000005059 -0.000026068 0.000033328 0.000012858 0.000003415 -0.000008546 0.000003366 -0.000055324 0.000058210 0.000015515 -0.000033352 0.000066616 0.000003004 -0.000014320 0.000018014 378.68779999999987 AuxInfo=1/0/N:20,17,16,15,14,12,11,13,19,18,3,2,1,8,7,9,10,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.2,17.2/rA:25ClClClSSSNN2N2N2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s5;s7;s8s11;s4s7s8;s1s11;s2s12;s3s14;s15s16;s4s5s9;s6s9s10;s6;s7;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213015 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H5Cl3N4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.68779999999987 0 1 AuxInfo=1/0/N:20,17,16,15,14,12,11,13,19,18,3,2,1,8,7,9,10,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.2,17.2/rA:25ClClClSSSNN2N2N2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s5;s7;s8s11;s4s7s8;s1s11;s2s12;s3s14;s15s16;s4s5s9;s6s9s10;s6;s7;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18440.inp" -scrdir="/scratch/" chk=000213015-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 35 32 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000155 0.027979 0.008949 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.214038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.5520964274 258 572 258 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.68779999999987 AuxInfo=1/0/N:20,17,16,15,14,12,11,13,19,18,3,2,1,8,7,9,10,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.2,17.2/rA:25ClClClSSSNN2N2N2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s5;s7;s8s11;s4s7s8;s1s11;s2s12;s3s14;s15s16;s4s5s9;s6s9s10;s6;s7;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.479967 0.000000 3.318894 5.542038 0.000000 5.991514 6.051403 8.048039 0.000000 7.786553 4.424265 8.643790 3.288786 0.000000 11.350600 8.692641 12.793123 5.489023 4.329146 0.000000 3.273246 5.030746 5.352082 2.789681 4.705607 8.077367 0.000000 5.079582 3.292345 6.013553 2.802402 2.751979 6.779722 2.281152 0.000000 8.589843 6.926794 10.270528 2.685154 2.663668 2.803935 5.322507 4.346920 0.000000 9.508506 5.996396 10.460753 4.340197 1.817721 2.731694 6.330904 4.544261 2.384790 0.000000 2.781287 4.119726 4.080306 3.968817 5.069822 8.906788 1.400334 2.325665 6.265513 6.840067 0.000000 4.142782 2.791938 4.626274 3.945017 4.039849 8.176043 2.255224 1.407648 5.747163 5.856296 1.436282 0.000000 4.633159 4.583497 6.310093 1.800585 3.335905 6.742878 1.397837 1.335882 4.041125 4.933409 2.244103 2.180386 0.000000 1.806793 4.673933 2.795335 5.301922 6.414005 10.310916 2.562099 3.663047 7.665376 8.204805 1.404801 2.493767 3.631786 0.000000 4.679026 1.800968 4.094560 5.298768 4.757287 9.060114 3.587101 2.571741 6.843915 6.539353 2.449039 1.411368 3.572621 2.873000 0.000000 2.838270 4.115556 1.806100 6.343360 6.847514 10.987662 3.761809 4.207944 8.483327 8.665197 2.398133 2.821155 4.570910 1.407748 2.453988 0.000000 4.160485 2.787847 2.773241 6.350262 6.150414 10.435164 4.164112 3.796251 8.136162 7.940544 2.791912 2.433322 4.556630 2.470282 1.405634 1.421315 0.000000 7.408406 5.732507 8.958456 1.810821 1.833662 3.949047 4.137413 3.023443 1.324254 2.533812 4.983038 4.422912 2.794125 6.387216 5.536036 7.166722 6.815491 0.000000 9.631497 6.989449 10.984020 3.939482 2.573657 1.811296 6.366279 4.970504 1.408128 1.343368 7.125236 6.365087 5.001387 8.526797 7.262699 9.178238 8.631027 2.236742 0.000000 11.284863 9.716539 13.171630 5.296596 5.304883 1.884041 8.073394 7.277164 2.930301 4.121899 9.129818 8.676324 6.886629 10.516102 9.762166 11.394595 11.065160 4.254037 2.833155 0.000000 3.047548 6.034562 5.690948 3.036768 5.499140 8.510201 1.020114 3.259484 5.709643 7.014828 2.160868 3.246681 2.176327 2.942853 4.527325 4.297501 4.939530 4.654331 6.884031 8.285378 0.000000 5.014180 2.928021 2.876285 7.370871 6.862783 11.187240 5.255364 4.723125 9.015366 8.604447 3.884259 3.427028 5.590805 3.448260 2.171489 2.175931 1.092610 7.706956 9.401562 11.932286 6.028496 0.000000 10.847022 9.607381 12.829128 4.927048 5.278255 2.486142 7.683451 7.036054 2.819117 4.308346 8.781652 8.410912 6.555772 10.148368 9.543484 11.072428 10.810510 4.069889 3.017063 1.098477 7.842607 11.706133 0.000000 10.847666 9.618319 12.835159 4.923701 5.285026 2.486404 7.684431 7.041339 2.817146 4.315392 8.785269 8.417013 6.557493 10.152085 9.551854 11.078460 10.818673 4.070851 3.019678 1.098457 7.841758 11.715630 1.802351 0.000000 12.363682 10.740575 14.272955 6.382077 6.317314 2.415265 9.164460 8.370028 4.024249 4.990805 10.230471 9.771350 7.986982 11.615573 10.841331 12.495257 12.153513 5.348483 3.779718 1.101404 9.351956 13.009493 1.808761 1.808909 0.000000 C10H5Cl3N4S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.68779999999987 AuxInfo=1/0/N:20,17,16,15,14,12,11,13,19,18,3,2,1,8,7,9,10,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.2,17.2/rA:25ClClClSSSNN2N2N2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s5;s7;s8s11;s4s7s8;s1s11;s2s12;s3s14;s15s16;s4s5s9;s6s9s10;s6;s7;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4951302 0.0833973 0.0714084 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 57045 LenC2= 8842 LenP2D= 26054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 224 224 224 224 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -3175.79188361542 -3175.38493688754 0.406946727873 -3175.89982348467 -0.514886597126 -3175.84024631044 0.059577174236 -3176.07103871704 -0.230792406609 -3176.11125593913 -0.040217222089 -3176.11605543620 -0.004799497070 -3176.11795015209 -0.001894715889 -3176.11806772750 -0.000117575406 -3176.11807682013 -0.000009092635 -3176.11826628851 -0.000189468380 -3176.11826352234 0.000002766176 -3176.11826693982 -0.000003417481 -3176.11826679650 0.000000143315 -3176.11826708005 -0.000000283542 -3176.11826708638 -0.000000006334 -3176.11826708674 -0.000000000357 -3176.11826708678 -0.000000000047 -3176.11826708689 -0.000000000108 -3176.11826709 19 3.166466582214e+03 -1.192009191734e+04 3.375954971608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072826. IVT= 221800 IEndB= 221800 NGot= 939524096 MDV= 381138131 LenX= 381138131 LenY= 381071126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566859078. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.99D-14 1.28D-09 XBig12= 8.28D+02 1.26D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.99D-14 1.28D-09 XBig12= 3.82D+02 3.74D+00. 75 vectors produced by pass 2 Test12= 1.99D-14 1.28D-09 XBig12= 3.03D+00 2.19D-01. 75 vectors produced by pass 3 Test12= 1.99D-14 1.28D-09 XBig12= 5.67D-03 8.55D-03. 72 vectors produced by pass 4 Test12= 1.99D-14 1.28D-09 XBig12= 4.02D-06 2.20D-04. 32 vectors produced by pass 5 Test12= 1.99D-14 1.28D-09 XBig12= 5.86D-10 2.96D-06. 2 vectors produced by pass 6 Test12= 1.99D-14 1.28D-09 XBig12= 1.93D-13 3.85D-08. 2 vectors produced by pass 7 Test12= 1.99D-14 1.28D-09 XBig12= 7.68D-16 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.772 -0.019 231.923 -0.047 -0.082 78.853 677.585 5.193 562.870 0.040 -0.202 118.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1828.800S 2017-11-17T18:25:52.000+01:00 -100.74615 -100.73269 -100.72707 -88.16794 -88.15804 -88.10652 -14.10748 -14.04510 -14.03963 -14.03194 -10.04039 -10.01917 -10.01119 -10.00764 -10.00438 -10.00187 -10.00153 -9.98584 -9.95570 -9.92691 -9.22484 -9.21156 -9.20583 -7.76913 -7.75609 -7.70738 -7.05104 -7.03785 -7.03652 -7.03643 -7.03208 -7.02339 -7.02284 -7.01780 -7.01705 -5.79256 -5.78678 -5.77917 -5.77832 -5.77399 -5.76680 -5.73110 -5.72530 -5.71629 -0.99628 -0.94529 -0.86900 -0.86306 -0.82760 -0.82159 -0.80827 -0.79076 -0.76800 -0.74708 -0.70961 -0.69440 -0.68751 -0.62292 -0.61334 -0.60985 -0.59345 -0.56277 -0.52306 -0.51110 -0.49436 -0.48202 -0.45920 -0.45541 -0.44249 -0.43233 -0.41930 -0.41103 -0.39654 -0.39027 -0.38714 -0.38364 -0.38333 -0.37012 -0.35665 -0.35070 -0.33080 -0.31876 -0.31560 -0.30315 -0.30187 -0.29400 -0.29043 -0.28781 -0.28545 -0.27373 -0.27192 -0.26561 -0.24303 -0.23999 -0.22897 -0.20300 -0.10099 -0.08498 -0.07781 -0.06765 -0.06708 -0.05477 -0.03844 -0.03534 -0.02398 -0.01268 -0.00206 0.00026 0.02180 0.03525 0.06809 0.07382 0.11064 0.11905 0.13129 0.14177 0.14842 0.16114 0.16139 0.17801 0.18198 0.19283 0.20827 0.22429 0.23478 0.23929 0.24223 0.25329 0.25773 0.27172 0.28115 0.28353 0.29107 0.30672 0.30874 0.31275 0.33064 0.33353 0.33616 0.34658 0.34839 0.35186 0.35582 0.35940 0.36785 0.36916 0.37661 0.40514 0.41478 0.42120 0.44157 0.44920 0.46107 0.47312 0.47710 0.48224 0.48411 0.49769 0.50341 0.50765 0.52314 0.52578 0.53651 0.54272 0.56334 0.57292 0.57533 0.58141 0.58429 0.60401 0.61508 0.62203 0.62803 0.63555 0.63901 0.65566 0.65691 0.67072 0.68681 0.69352 0.69664 0.71411 0.72321 0.74909 0.75676 0.77314 0.80074 0.80557 0.81880 0.83657 0.84619 0.85962 0.87181 0.89101 0.92861 0.93025 0.96351 0.99478 0.99692 1.01215 1.04096 1.06078 1.06346 1.08045 1.10771 1.12171 1.15124 1.18167 1.18867 1.29442 1.31956 1.39539 1.41355 1.49222 5.04799 5.05294 5.05855 5.09282 5.11069 5.11769 5.17362 5.18540 5.22632 5.82774 5.82779 5.85505 5.86287 5.86637 5.88377 5.89151 5.89451 5.92964 7.28726 7.43166 7.49353 8.73685 8.83269 8.88523 22.24694 22.40658 22.41655 22.43119 22.49728 22.53512 22.53990 22.61196 22.63601 22.74442 31.43736 31.45497 31.50640 31.52844 191.51979 191.68714 191.77434 217.63192 217.73909 217.80222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl S S S N N N N C C C C C C C C C C H H H H H 0.013904 0.014767 0.006747 0.366784 0.505617 0.280093 -0.410868 -0.024940 0.051378 -0.354145 0.469109 0.221725 -0.113706 -0.294423 -0.317766 -0.102705 -0.252897 -0.479954 -0.174561 -0.836428 0.341719 0.282936 0.278714 0.278919 0.249977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl S S S N N N N C C C C C C C C C C 0.013904 0.014767 0.006747 0.366784 0.505617 0.280093 -0.069149 -0.024940 0.051378 -0.354145 0.469109 0.221725 -0.113706 -0.294423 -0.317766 -0.102705 0.030039 -0.479954 -0.174561 -0.028817 0.00000 7.99727595e-01 -1.95699531e+00 9.72268695e-03 4.08772032e+02 -1.89723198e-02 2.31922730e+02 -4.70615628e-02 -8.22018643e-02 7.88530105e+01 -1.2492 -0.0011 0.0007 0.0010 4.7393 5.2287 13.6467 27.8380 41.6395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5933 27.7895 41.6378 47.7535 62.3387 97.5500 108.2038 120.7229 131.1347 161.0053 170.3258 172.0939 180.4299 186.5989 238.3622 241.6846 282.3478 300.5112 307.9916 319.0840 354.6892 369.0240 402.1509 438.1007 480.2901 496.3996 506.8990 550.1112 563.0768 593.8703 601.0400 610.5673 623.3779 653.3338 658.5760 661.1668 669.0609 756.0924 768.3674 838.7607 846.4858 924.9101 928.9982 938.8404 964.4996 978.2735 995.5611 1145.4063 1151.0674 1166.0613 1219.5585 1245.9896 1321.4098 1323.3455 1352.1534 1361.1409 1406.4702 1412.4709 1438.6275 1447.5174 1454.2320 1462.0108 1568.1141 1628.9432 3025.3283 3147.0295 3159.0991 3184.1077 3582.3161 18.6185 4.6446 15.1299 7.0647 27.2439 14.4176 5.5374 23.1678 1.2555 4.5561 15.6147 8.7241 26.0565 7.6992 5.6584 13.1427 13.8527 6.4202 13.9016 19.9449 19.3333 11.8310 18.9989 12.8742 15.6269 12.5500 9.9825 4.0977 6.8387 7.1385 12.3246 1.3190 14.7739 9.4563 9.1690 8.0220 9.1533 11.4581 8.6830 13.3739 1.4387 10.8917 11.6002 10.0022 7.4626 1.1734 1.2710 2.3748 9.9957 2.1227 5.9495 3.5535 9.2719 6.9443 1.1707 3.3941 8.0238 9.8599 1.0528 6.2481 1.0741 4.1351 9.6274 9.9473 1.0284 1.1036 1.1062 1.0927 1.0819 0.0020 0.0021 0.0155 0.0095 0.0624 0.0808 0.0382 0.1989 0.0127 0.0696 0.2669 0.1522 0.4998 0.1579 0.1894 0.4523 0.6507 0.3416 0.7770 1.1964 1.4330 0.9492 1.8103 1.4559 2.1239 1.8220 1.5112 0.7306 1.2775 1.4833 2.6232 0.2897 3.3826 2.3782 2.3431 2.0661 2.4141 3.8593 3.0204 5.5435 0.6074 5.4897 5.8985 5.1943 4.0902 0.6616 0.7422 1.8356 7.8030 1.7005 5.2136 3.2504 9.5388 7.1651 1.2611 3.7050 9.3518 11.5899 1.2838 7.7134 1.3383 5.2076 13.9480 15.5513 5.5458 6.4399 6.5045 6.5272 8.1805 0.0837 1.3941 0.4574 0.9290 0.0028 0.0169 1.3791 3.3158 0.6170 0.2091 0.6511 0.2570 0.8080 6.5035 2.5976 5.2704 0.1049 3.0600 4.5752 3.5043 5.0892 1.6348 3.3098 0.6108 13.3629 1.9681 11.7015 0.5473 33.0165 3.3659 0.5222 123.0381 3.6275 1.8452 0.0041 1.7119 2.4436 37.0716 0.4365 43.3819 20.9200 15.4256 65.6738 25.4821 57.8441 7.7122 16.4728 57.9097 146.9466 6.6972 92.7830 11.6272 50.6690 223.3140 10.5367 97.2656 161.9373 357.8381 15.1761 82.1697 7.9967 56.3010 7.5611 26.9324 22.4372 9.6511 11.5725 2.1052 83.3561 17 17 17 16 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 0.31 0.00 0.00 -0.40 0.00 0.00 -0.05 0.00 0.00 0.33 0.00 0.00 -0.16 0.00 0.00 -0.28 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 -0.28 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 0.23 0.00 0.00 -0.12 0.00 0.00 0.10 0.10 -0.06 0.16 -0.10 0.06 0.16 0.00 0.00 0.35 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 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